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IFLAB-ZINC05250404

 MMsINC code: MMs02082036
Type: Neutral
Formula: C12H18N6
SMILES:   n1cnc2n(nnc2c1N1CCCCC1C)CC
InChI:   InChI=1/C12H18N6/c1-3-18-12-10(15-16-18)11(13-8-14-12)17-7-5-4-6-9(17)2/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=82.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.36527  SlogP: 1.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118106  Sterimol/B1: 3.27674  Sterimol/B2: 3.57346  Sterimol/B3: 5.13055
  Sterimol/B4: 5.41594  Sterimol/L: 14.5084 
 
 Surface and Volume Properties
  Accessible surface: 474.416  Positive charged surface: 352.72  Negative charged surface: 121.696  Volume: 241.25
  Hydrophobic surface: 335.208  Hydrophilic surface: 139.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.